Transferability of Atomic Properties in Molecular Partitioning: A Comparison.

Abstract

For a given choice of fragmentation of a molecule, Partition Density Functional Theory (PDFT) provides fragment densities that add up to the correct molecular density, and produce the-in principle exact-molecular energy. Using a simple model system of a heteronuclear diatomic molecule, we investigate the transferability of the resulting PDFT fragment… (More)
DOI: 10.1021/ct100247q

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